3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid

C66H84BBrCl4N18O5 — CID 158693934

IUPAC3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid
SMILESClc1ccnc(Cl)n1.Clc1nccc(NCCCN2CCOCC2)n1.Clc1nccc(NCCCN2CCOCC2)n1.NCCCN1CCOCC1.Nc1cccc(-c2cccnc2)c1.Nc1cccc(-c2cccnc2)c1.Nc1cccc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/2C11H17ClN4O.2C11H10N2.C7H16N2O.C6H6BrN.C5H6BNO2.C4H2Cl2N2/c2*12-11-14-4-2-10(15-11)13-3-1-5-16-6-8-17-9-7-16;2*12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;8-2-1-3-9-4-6-10-7-5-9;7-5-2-1-3-6(8)4-5;8-6(9)5-2-1-3-7-4-5;5-3-1-2-7-4(6)8-3/h2*2,4H,1,3,5-9H2,(H,13,14,15);2*1-8H,12H2;1-8H2;1-4H,8H2;1-4,8-9H;1-2H
InChIKeyIGRUCUPPGQBTIK-UHFFFAOYSA-N
MW1442.05 g/mol
LogP9.43
Rot. Bonds16

About 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid

3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid (PubChem CID 158693934) has the molecular formula C66H84BBrCl4N18O5 and a molecular weight of 1442.05 g/mol. Its IUPAC name is 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid.

Molecular Properties

Compound Name3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid
PubChem CID158693934
Molecular FormulaC66H84BBrCl4N18O5
Molecular Weight1442.05 g/mol
Exact Mass1438.49
IUPAC Name3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid
SMILESClc1ccnc(Cl)n1.Clc1nccc(NCCCN2CCOCC2)n1.Clc1nccc(NCCCN2CCOCC2)n1.NCCCN1CCOCC1.Nc1cccc(-c2cccnc2)c1.Nc1cccc(-c2cccnc2)c1.Nc1cccc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/2C11H17ClN4O.2C11H10N2.C7H16N2O.C6H6BrN.C5H6BNO2.C4H2Cl2N2/c2*12-11-14-4-2-10(15-11)13-3-1-5-16-6-8-17-9-7-16;2*12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;8-2-1-3-9-4-6-10-7-5-9;7-5-2-1-3-6(8)4-5;8-6(9)5-2-1-3-7-4-5;5-3-1-2-7-4(6)8-3/h2*2,4H,1,3,5-9H2,(H,13,14,15);2*1-8H,12H2;1-8H2;1-4H,8H2;1-4,8-9H;1-2H
InChIKeyIGRUCUPPGQBTIK-UHFFFAOYSA-N
XLogP9.43
TPSA322.02 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001442.05
LogP ≤ 59.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-4-(trifluoromethyl)pyridin-2-amine;4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)morpholine;5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine
CID 158541488
5-Bromo-4-(trifluoromethyl)pyridin-2-amine;4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)morpholine;5-(6-morpholin-4-yl-2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161052978
2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine;4-N-(3-morpholin-4-ylpropyl)-2-N-(3-pyridin-3-ylphenyl)pyrimidine-2,4-diamine;3-pyridin-3-ylaniline
CID 157655279
4-chloro-N-(3-phenylphenyl)pyrimidin-2-amine;3-morpholin-4-ylpropan-1-amine;4-N-(3-morpholin-4-ylpropyl)-2-N-(3-phenylphenyl)pyrimidine-2,4-diamine
CID 157739628
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 157742238
5-Bromo-2-morpholin-4-ylpyridin-4-amine;2-morpholin-4-yl-5-pyrimidin-5-ylpyridin-4-amine;pyrimidin-5-ylboronic acid
CID 158800785
(2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 158905085
(2-Aminoquinazolin-7-yl)boronic acid;7-(2-aminoquinazolin-7-yl)-2-chloropyrido[2,3-d]pyrimidin-4-amine;7-(2-aminoquinazolin-7-yl)-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-4-amine;7-bromoquinazolin-2-amine;2,7-dichloropyrido[2,3-d]pyrimidin-4-amine;tris(1-ethoxypropane);4-oxa-7-azaspiro[2.5]octane
CID 159012171
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 159770452
3-bromoaniline;2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine;2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;3-pyridin-3-ylaniline;pyridin-3-ylboronic acid
CID 160171868
1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 160718500
1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 161137823

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid?
The IUPAC name of 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid (CID 158693934) is 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid.
What is the SMILES notation for 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid?
The canonical SMILES for 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid is Clc1ccnc(Cl)n1.Clc1nccc(NCCCN2CCOCC2)n1.Clc1nccc(NCCCN2CCOCC2)n1.NCCCN1CCOCC1.Nc1cccc(-c2cccnc2)c1.Nc1cccc(-c2cccnc2)c1.Nc1cccc(Br)c1.OB(O)c1cccnc1.
What is the InChIKey of 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid?
The InChIKey is IGRUCUPPGQBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17ClN4O.2C11H10N2.C7H16N2O.C6H6BrN.C5H6BNO2.C4H2Cl2N2/c2*12-11-14-4-2-10(15-11)13-3-1-5-16-6-8-17-9-7-16;2*12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;8-2-1-3-9-4-6-10-7-5-9;7-5-2-1-3-6(8)4-5;8-6(9)5-2-1-3-7-4-5;5-3-1-2-7-4(6)8-3/h2*2,4H,1,3,5-9H2,(H,13,14,15);2*1-8H,12H2;1-8H2;1-4H,8H2;1-4,8-9H;1-2H.
What are the key properties of 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid?
3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid has a molecular weight of 1442.05 g/mol, XLogP of 9.43, 16 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid is sourced from PubChem (CID 158693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).